2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide

C13H17N3OS — CID 114003187

IUPAC2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
SMILESCCC(C)(CN)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C13H17N3OS/c1-3-13(2,7-14)12(17)16-9-4-5-10-11(6-9)18-8-15-10/h4-6,8H,3,7,14H2,1-2H3,(H,16,17)
InChIKeyJKBAZOUFOSIGAE-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.61
Rot. Bonds4

About 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide

2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide (PubChem CID 114003187) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
PubChem CID114003187
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
SMILESCCC(C)(CN)C(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C13H17N3OS/c1-3-13(2,7-14)12(17)16-9-4-5-10-11(6-9)18-8-15-10/h4-6,8H,3,7,14H2,1-2H3,(H,16,17)
InChIKeyJKBAZOUFOSIGAE-UHFFFAOYSA-N
XLogP2.61
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpentanamide;hydrochloride
CID 119734502
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723
N-(4-acetamidophenyl)-2-(aminomethyl)-2-methylbutanamide
CID 114290300
N-(1,3-benzothiazol-6-yl)-2-bromobutanamide
CID 107804110
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-4-methylpentanamide
CID 103809416
2,2,2-trifluoroethyl N-(1,3-benzothiazol-6-yl)carbamate
CID 103280971
2-amino-N-(1,3-benzothiazol-6-yl)hexanamide
CID 103832730
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350
2-amino-N-(1,3-benzothiazol-6-yl)-3-hydroxypropanamide
CID 135386759

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide (CID 114003187) is 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide is CCC(C)(CN)C(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide?
The InChIKey is JKBAZOUFOSIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-13(2,7-14)12(17)16-9-4-5-10-11(6-9)18-8-15-10/h4-6,8H,3,7,14H2,1-2H3,(H,16,17).
What are the key properties of 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide?
2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide has a molecular weight of 263.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide is sourced from PubChem (CID 114003187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).